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Volume 68 
Part 11 
Page m1368  
November 2012  

Received 2 October 2012
Accepted 10 October 2012
Online 20 October 2012

Key indicators
Single-crystal X-ray study
T = 293 K
Mean [sigma](C-C) = 0.005 Å
R = 0.037
wR = 0.093
Data-to-parameter ratio = 16.9
Details
Open access

Potassium N-bromo-2,4-dichlorobenzenesulfonamidate sesquihydrate

aDepartment of Chemistry, Mangalore University, Mangalagangotri 574 199, Mangalore, India, and bInstitute of Materials Science, Darmstadt University of Technology, Petersenstrasse 23, D-64287 Darmstadt, Germany
Correspondence e-mail: gowdabt@yahoo.com

The asymmetric unit of the title salt, K+·C6H3BrCl2NO2S-·1.5H2O, contains one K+ cation, one N-bromo-2,4-dichlorobenzenesulfonamidate anion, one water molecule in general position and one water molecule located on a twofold rotation axis. The K+ cation is hepta-coordinated by three water O atoms and four sulfonyl O atoms from three symmetry-related N-bromo-2,4-dichlorobenzenesulfonamide anions. The S=N distance of 1.575 (3) Å is consistent with that of a double bond. In the crystal, the anions are linked by O-H...Br and O-H...N hydrogen bonds into layers parallel to the ac plane.

Related literature

For preparation of N-haloarylsulfonamides, see: Gowda & Mahadevappa (1983[Gowda, B. T. & Mahadevappa, D. S. (1983). Talanta, 30, 359-362.]). For studies of the effect of substituents on the structures of N-haloarylsulfonamides, see: George et al. (2000[George, E., Vivekanandan, S. & Sivakumar, K. (2000). Acta Cryst. C56, 1208-1209.]); Gowda et al. (2007[Gowda, B. T., Tokarcík, M., Kozísek, J. & Fuess, H. (2007). Acta Cryst. E63, m2115-m2116.], 2011a[Gowda, B. T., Foro, S. & Shakuntala, K. (2011a). Acta Cryst. E67, m926.],b[Gowda, B. T., Foro, S. & Shakuntala, K. (2011b). Acta Cryst. E67, m962.]); Olmstead & Power (1986[Olmstead, M. M. & Power, P. P. (1986). Inorg. Chem. 25, 4057-4058.]).

[Scheme 1]

Experimental

Crystal data
  • K+·C6H3BrCl2NO2S-·1.5H2O

  • Mr = 740.18

  • Monoclinic, C 2/c

  • a = 12.5263 (7) Å

  • b = 6.7638 (4) Å

  • c = 29.703 (2) Å

  • [beta] = 98.352 (5)°

  • V = 2489.9 (3) Å3

  • Z = 4

  • Mo K[alpha] radiation

  • [mu] = 4.22 mm-1

  • T = 293 K

  • 0.32 × 0.32 × 0.28 mm

Data collection
  • Oxford Diffraction Xcalibur diffractometer with Sapphire CCD detector

  • Absorption correction: multi-scan (CrysAlis RED; Oxford Diffraction, 2009[Oxford Diffraction (2009). CrysAlis CCD and CrysAlis RED. Oxford Diffraction Ltd, Abingdon, England.]) Tmin = 0.345, Tmax = 0.384

  • 4960 measured reflections

  • 2535 independent reflections

  • 2204 reflections with I > 2[sigma](I)

  • Rint = 0.014

Refinement
  • R[F2 > 2[sigma](F2)] = 0.037

  • wR(F2) = 0.093

  • S = 1.09

  • 2535 reflections

  • 150 parameters

  • 3 restraints

  • H atoms treated by a mixture of independent and constrained refinement

  • [Delta][rho]max = 0.76 e Å-3

  • [Delta][rho]min = -0.65 e Å-3

Table 1
Hydrogen-bond geometry (Å, °)

D-H...A D-H H...A D...A D-H...A
O3-H31...Br1i 0.80 (2) 2.78 (2) 3.550 (3) 160 (4)
O3-H32...N1 0.81 (2) 2.15 (3) 2.917 (4) 158 (5)
O4-H41...N1ii 0.82 (2) 2.16 (2) 2.957 (3) 165 (5)
Symmetry codes: (i) [x+{\script{1\over 2}}, y-{\script{1\over 2}}, z]; (ii) [-x+{\script{1\over 2}}, y+{\script{1\over 2}}, -z+{\script{1\over 2}}].

Data collection: CrysAlis CCD (Oxford Diffraction, 2009[Oxford Diffraction (2009). CrysAlis CCD and CrysAlis RED. Oxford Diffraction Ltd, Abingdon, England.]); cell refinement: CrysAlis CCD; data reduction: CrysAlis RED (Oxford Diffraction, 2009[Oxford Diffraction (2009). CrysAlis CCD and CrysAlis RED. Oxford Diffraction Ltd, Abingdon, England.]); program(s) used to solve structure: SHELXS97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); program(s) used to refine structure: SHELXL97 (Sheldrick, 2008[Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.]); molecular graphics: PLATON (Spek, 2009[Spek, A. L. (2009). Acta Cryst. D65, 148-155.]); software used to prepare material for publication: SHELXL97.


Supplementary data and figures for this paper are available from the IUCr electronic archives (Reference: NC2295 ).


Acknowledgements

BTG thanks the University Grants Commission, Government of India, New Delhi, for a one-time grant to Faculty/Professors under UGC-BSR.

References

George, E., Vivekanandan, S. & Sivakumar, K. (2000). Acta Cryst. C56, 1208-1209.  [CSD] [CrossRef] [details]
Gowda, B. T., Foro, S. & Shakuntala, K. (2011a). Acta Cryst. E67, m926.  [CSD] [CrossRef] [details]
Gowda, B. T., Foro, S. & Shakuntala, K. (2011b). Acta Cryst. E67, m962.  [CSD] [CrossRef] [details]
Gowda, B. T. & Mahadevappa, D. S. (1983). Talanta, 30, 359-362.  [CrossRef] [PubMed] [ChemPort] [ISI]
Gowda, B. T., Tokarcík, M., Kozísek, J. & Fuess, H. (2007). Acta Cryst. E63, m2115-m2116.  [CSD] [CrossRef] [details]
Olmstead, M. M. & Power, P. P. (1986). Inorg. Chem. 25, 4057-4058.  [CrossRef] [ChemPort] [ISI]
Oxford Diffraction (2009). CrysAlis CCD and CrysAlis RED. Oxford Diffraction Ltd, Abingdon, England.
Sheldrick, G. M. (2008). Acta Cryst. A64, 112-122.  [CrossRef] [details]
Spek, A. L. (2009). Acta Cryst. D65, 148-155.  [ISI] [CrossRef] [details]


Acta Cryst (2012). E68, m1368  [ doi:10.1107/S1600536812042456 ]

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